(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C25H36O4S — CID 139637465

IUPAC(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC(C)(C)[C@@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H36O4S/c1-4-5-13-25(2,3)24(27)12-11-21-22-15-18(14-19(22)16-23(21)26)17-30(28,29)20-9-7-6-8-10-20/h6-12,14,19,21-24,26-27H,4-5,13,15-17H2,1-3H3/b12-11+/t19-,21-,22-,23+,24-/m0/s1
InChIKeyLIUOTIBLIANEFX-UQLWDSKBSA-N
MW432.63 g/mol
LogP4.54
Rot. Bonds9

About (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 139637465) has the molecular formula C25H36O4S and a molecular weight of 432.63 g/mol. Its IUPAC name is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID139637465
Molecular FormulaC25H36O4S
Molecular Weight432.63 g/mol
Exact Mass432.23
IUPAC Name(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCCC(C)(C)[C@@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H36O4S/c1-4-5-13-25(2,3)24(27)12-11-21-22-15-18(14-19(22)16-23(21)26)17-30(28,29)20-9-7-6-8-10-20/h6-12,14,19,21-24,26-27H,4-5,13,15-17H2,1-3H3/b12-11+/t19-,21-,22-,23+,24-/m0/s1
InChIKeyLIUOTIBLIANEFX-UQLWDSKBSA-N
XLogP4.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

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Related Compounds

(1R,5R)-5-[4-(benzenesulfonyl)-6-methylhepta-1,5-dien-2-yl]-2-methylcyclohex-2-en-1-ol
CID 134842046
(1R,4R,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
CID 139252765
(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
CID 139252766
(3Z)-3-[(2E)-2-[1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 53329657
(2R)-1-(benzenesulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 67921091
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 70427204
3-[2-[1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 76012619
(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88929341
(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 88929570
7-(benzenesulfonyl)-6-[(2R)-2-[(4R)-4-hydroxypentyl]-2-methylcyclopentyl]-2-methylheptan-2-ol
CID 117758866
(1S)-3-[2-[(3aS,7aR)-1-[4-(benzenesulfonyl)butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 123348328
(6S)-5-(benzenesulfonyl)-2-methyl-6-[(1S,3R)-3-[(2S)-5-methylhex-4-en-2-yl]cyclopentyl]heptan-3-ol
CID 134452069

Frequently Asked Questions

What is the IUPAC name of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 139637465) is (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCCC(C)(C)[C@@H](O)/C=C/[C@H]1[C@H]2CC(CS(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is LIUOTIBLIANEFX-UQLWDSKBSA-N. The full InChI is InChI=1S/C25H36O4S/c1-4-5-13-25(2,3)24(27)12-11-21-22-15-18(14-19(22)16-23(21)26)17-30(28,29)20-9-7-6-8-10-20/h6-12,14,19,21-24,26-27H,4-5,13,15-17H2,1-3H3/b12-11+/t19-,21-,22-,23+,24-/m0/s1.
What are the key properties of (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 432.63 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,3aS,6aS)-5-(benzenesulfonylmethyl)-3-[(E,3S)-3-hydroxy-4,4-dimethyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 139637465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).